10967/158 - QDB Compounds

QsarDB Repository

Tetteh, J.; Suzuki, T.; Metcalfe, E.; Howells, S. Quantitative Structure-Property Relationships for the Estimation of Boiling Point and Flash Point Using a Radial Basis Function Neural Network. J. Chem. Inf. Model. 1999, 39, 491-507.

Compound

ID:5
Name:4-Methyl-1,3-pentadiene
Description:
Labels:Validation
CAS:926-56-7
InChi Code:InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,1H2,2-3H3

Properties

Tb: Boiling point [°C]

ValueSource or prediction
75.6

experimental value

65.8

Tab7_Tb: RBF-NN model for diverse chemicals (Validation set)

Tf: Flash point [°C]

ValueSource or prediction
-34

experimental value

-17.7

Tab7_Tf: RBF-NN model for diverse chemicals (Validation set)

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